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Pm2Dy3Mg

Alexandria ALEX

Alex-ID: agm005692482 · Space group: C2/c (#15)

Basic Information

Formula
Pm2Dy3Mg
Alex-ID
agm005692482
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
386.10
ų
Cell a
7.6114
Å
Cell b
7.6116
Å
Cell c
9.8298
Å
α angle
99.91
°
β angle
136.44
°
γ angle
80.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Dy3Mg
Pm
4.00 · 33.3%
Dy
6.00 · 50.0%
Mg
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1699
eV/atom
Formation energy
0.1321
eV/atom
Corrected total energy
-48.2285
eV
Raw total energy
-48.2285
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
14.6094
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB2C3_867_spg15

Decomposition

Pm2Dy7 Pm3Dy5 PmMg

Computed at

2023-08-22 17:09:03.677732

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005692482).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005692482
data_agm005692482
_cell_length_a     7.61144
_cell_length_b     7.61160
_cell_length_c     9.82979
_cell_angle_alpha  99.91071
_cell_angle_beta   136.44225
_cell_angle_gamma  80.90029
_cell_volume       386.10244
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Pm1 Pm 0.70174 0.06963 0.30596 1.00000
  Pm2 Pm 0.29826 0.93037 0.69404 1.00000
  Pm3 Pm 0.73633 0.60423 0.80597 1.00000
  Pm4 Pm 0.26367 0.39577 0.19403 1.00000
  Dy1 Dy 0.77398 0.67015 0.48436 1.00000
  Dy2 Dy 0.22602 0.32985 0.51564 1.00000
  Dy3 Dy 0.68579 0.28962 0.01564 1.00000
  Dy4 Dy 0.80004 0.05003 0.75000 1.00000
  Dy5 Dy 0.31421 0.71038 0.98436 1.00000
  Dy6 Dy 0.19996 0.94997 0.25000 1.00000
  Mg1 Mg 0.92848 0.67847 0.25001 1.00000
  Mg2 Mg 0.07152 0.32153 0.74999 1.00000
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